Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine

The title compound, C(19)H(18)N(4)O(2), crystallizes with two independent mol­ecules in the asymmetric unit. The triazole ring is inclined to the benzene rings by 9.63 (13) and 87.37 (12)° in one mol­ecule, and by 4.46 (13) and 86.15 (11)° in the other. In the crystal, classical N—H⋯N hydrogen bonds...

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Autores principales: Gumus, Mustafa Kemal, Kansiz, Sevgi, Dege, Necmi, Kalibabchuk, Valentina A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6127710/
https://www.ncbi.nlm.nih.gov/pubmed/30225101
http://dx.doi.org/10.1107/S2056989018010848
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author Gumus, Mustafa Kemal
Kansiz, Sevgi
Dege, Necmi
Kalibabchuk, Valentina A.
author_facet Gumus, Mustafa Kemal
Kansiz, Sevgi
Dege, Necmi
Kalibabchuk, Valentina A.
author_sort Gumus, Mustafa Kemal
collection PubMed
description The title compound, C(19)H(18)N(4)O(2), crystallizes with two independent mol­ecules in the asymmetric unit. The triazole ring is inclined to the benzene rings by 9.63 (13) and 87.37 (12)° in one mol­ecule, and by 4.46 (13) and 86.15 (11)° in the other. In the crystal, classical N—H⋯N hydrogen bonds, weak C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions link the mol­ecules into a three-dimensional supra­molecular network. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the inter­molecular inter­actions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (51.4%), H⋯C/C⋯H (26.7%), H⋯O/O⋯H (8.9%) and H⋯N/N⋯H (8%) inter­actions.
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spelling pubmed-61277102018-09-17 Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine Gumus, Mustafa Kemal Kansiz, Sevgi Dege, Necmi Kalibabchuk, Valentina A. Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(19)H(18)N(4)O(2), crystallizes with two independent mol­ecules in the asymmetric unit. The triazole ring is inclined to the benzene rings by 9.63 (13) and 87.37 (12)° in one mol­ecule, and by 4.46 (13) and 86.15 (11)° in the other. In the crystal, classical N—H⋯N hydrogen bonds, weak C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions link the mol­ecules into a three-dimensional supra­molecular network. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the inter­molecular inter­actions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (51.4%), H⋯C/C⋯H (26.7%), H⋯O/O⋯H (8.9%) and H⋯N/N⋯H (8%) inter­actions. International Union of Crystallography 2018-08-10 /pmc/articles/PMC6127710/ /pubmed/30225101 http://dx.doi.org/10.1107/S2056989018010848 Text en © Gumus et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Gumus, Mustafa Kemal
Kansiz, Sevgi
Dege, Necmi
Kalibabchuk, Valentina A.
Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine
title Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine
title_full Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine
title_fullStr Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine
title_full_unstemmed Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine
title_short Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine
title_sort hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6127710/
https://www.ncbi.nlm.nih.gov/pubmed/30225101
http://dx.doi.org/10.1107/S2056989018010848
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